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robustaflavone - Substance Summary (SID 12365)

bis-apigenin coupled at 6 and 3' positions; a potential non-nucleoside anti-hepatitis B agent;

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Drug and Chemical Information

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Substance Information

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Drug and Chemical Information: (Total:1)

robustaflavone

Safety and Toxicology

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Data Source:

Depositor: KEGG
External ID: C10179

Properties Computed from Structure:

Molecular Weight	538.45792 [g/mol]
Molecular Formula	C₃₀H₁₈O₁₀
XLogP3-AA	5
H-Bond Donor	6
H-Bond Acceptor	10
Rotatable Bond Count	3
Tautomer Count	994
Exact Mass	538.089997
MonoIsotopic Mass	538.089997
Topological Polar Surface Area	174
Heavy Atom Count	40
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,
7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C
(C=C6O5)O)O)O)O)O
InChI: InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20
(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25
(28)40-24/h1-12,31-35,38H

InChIKey: BORWSEZUWHQTOK-UHFFFAOYSA-N

Substance Information:

SID 12365

Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 5281694

Create Date: 2005-06-24

Related Substances:

Same: 9 Links

Similar Substances: 3721 Links

Depositor-Supplied Comments:

CAS: 49620-13-5
KNApSAcK: C00001094
3DMET: B03612
Biflavone

ASN1